Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
473692 | 2jrs RC | 15343 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jrs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.065
_Stereo_assign_list.Total_e_high_states 60.039
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 11 MET QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 MET QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASN QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QD 97 no 35.0 97.9 0.106 0.109 0.002 1 0 no 0.166 0 0
1 26 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 26 PRO QD 61 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 26 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 27 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 MET QG 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 28 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 29 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 LEU QD 3 no 100.0 100.0 8.013 8.013 0.001 29 7 no 0.067 0 0
1 30 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 31 VAL QG 2 no 100.0 100.0 7.555 7.555 0.000 30 9 no 0.035 0 0
1 32 GLY QA 9 no 100.0 99.9 1.162 1.162 0.001 15 4 no 0.102 0 0
1 34 LEU QD 5 no 100.0 100.0 4.350 4.350 0.001 24 7 no 0.067 0 0
1 35 HIS QB 43 no 90.0 99.4 0.437 0.440 0.003 6 3 no 0.096 0 0
1 36 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 38 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QG 38 no 70.0 99.6 0.246 0.247 0.001 6 0 no 0.120 0 0
1 42 MET QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 LEU QD 7 no 100.0 99.8 2.329 2.334 0.004 22 8 no 0.099 0 0
1 44 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 44 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 44 ARG QG 96 no 95.0 77.3 0.001 0.001 0.000 1 0 no 0.109 0 0
1 47 PHE QB 16 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.059 0 0
1 48 GLU QB 45 no 75.0 100.0 0.505 0.505 0.000 5 0 no 0.000 0 0
1 48 GLU QG 21 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.109 0 0
1 49 PRO QD 18 no 100.0 100.0 0.059 0.059 0.000 9 0 no 0.000 0 0
1 50 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 52 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ARG QD 95 no 25.0 98.2 0.055 0.056 0.001 1 0 no 0.099 0 0
1 52 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 53 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 54 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 54 GLU QG 15 no 20.0 91.0 0.014 0.015 0.001 11 4 no 0.082 0 0
1 55 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 56 ILE QG 14 no 100.0 98.3 0.022 0.023 0.000 11 0 no 0.039 0 0
1 57 GLN QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 57 GLN QE 76 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.296 0 0
1 58 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 10 no 70.0 99.6 0.793 0.796 0.004 13 6 no 0.124 0 0
1 59 MET QB 66 no 45.0 100.0 0.031 0.031 0.000 3 0 no 0.000 0 0
1 59 MET QG 65 no 60.0 99.7 0.442 0.444 0.001 3 0 no 0.079 0 0
1 61 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 62 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 65 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.087 0 0
1 66 ARG QB 52 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 66 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 67 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 68 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 68 LYS QG 94 no 20.0 99.8 0.095 0.095 0.000 1 0 no 0.059 0 0
1 69 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 TYR QB 25 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.102 0 0
1 71 GLY QA 24 no 55.0 91.0 0.024 0.026 0.002 8 2 no 0.124 0 0
1 72 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.073 0 0
1 73 ILE QG 70 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.087 0 0
1 75 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 SER QB 28 no 35.0 99.6 0.208 0.209 0.001 7 4 no 0.067 0 0
1 77 ASP QB 31 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.140 0 0
1 80 CYS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 82 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 85 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 85 LEU QD 6 no 100.0 100.0 8.186 8.188 0.002 24 9 no 0.107 0 0
1 86 GLU QG 91 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.107 0 0
1 87 GLN QB 12 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.061 0 0
1 87 GLN QE 69 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.114 0 0
1 87 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 88 LEU QB 13 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.109 0 0
1 88 LEU QD 4 no 100.0 99.9 2.414 2.417 0.003 28 6 no 0.077 0 0
1 89 ASN QB 23 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.056 0 0
1 89 ASN QD 27 no 70.0 94.0 0.033 0.035 0.002 7 3 no 0.091 0 0
1 90 GLY QA 26 no 65.0 99.9 0.187 0.187 0.000 7 3 no 0.029 0 0
1 91 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.035 0 0
1 92 GLU QB 44 no 20.0 98.2 0.053 0.054 0.001 5 0 no 0.078 0 0
1 93 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 LEU QD 8 no 100.0 100.0 2.504 2.504 0.000 15 1 no 0.039 0 0
1 95 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ARG QD 67 no 45.0 99.6 0.219 0.220 0.001 3 3 no 0.081 0 0
1 97 PRO QB 46 no 65.0 99.9 0.187 0.187 0.000 5 3 no 0.029 0 0
1 97 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 PRO QG 64 no 75.0 99.4 0.333 0.335 0.002 3 0 no 0.095 0 0
1 98 MET QB 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 98 MET QG 17 no 85.0 100.0 2.224 2.224 0.001 10 6 no 0.058 0 0
1 99 LYS QB 93 no 80.0 100.0 0.270 0.270 0.000 1 0 no 0.000 0 0
1 100 VAL QG 1 no 100.0 100.0 12.852 12.854 0.001 39 18 no 0.064 0 0
1 101 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.044 0 0
1 103 VAL QG 11 no 100.0 100.0 4.063 4.064 0.000 12 2 no 0.058 0 0
stop_
save_